1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol

C25H24ClN3O — CID 170211939

IUPAC1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol
SMILESOC(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H24ClN3O/c26-22-6-1-4-21(16-22)19-11-9-18(10-12-19)17-28-24(30)8-2-7-23-14-13-20-5-3-15-27-25(20)29-23/h1,3-6,9-16,24,28,30H,2,7-8,17H2
InChIKeyKLRHCJUUOQTRGU-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.38
Rot. Bonds8

About 1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol

1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol (PubChem CID 170211939) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol.

Molecular Properties

Compound Name1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol
PubChem CID170211939
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol
SMILESOC(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H24ClN3O/c26-22-6-1-4-21(16-22)19-11-9-18(10-12-19)17-28-24(30)8-2-7-23-14-13-20-5-3-15-27-25(20)29-23/h1,3-6,9-16,24,28,30H,2,7-8,17H2
InChIKeyKLRHCJUUOQTRGU-UHFFFAOYSA-N
XLogP5.38
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol?
The IUPAC name of 1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol (CID 170211939) is 1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol.
What is the SMILES notation for 1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol?
The canonical SMILES for 1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol is OC(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol?
The InChIKey is KLRHCJUUOQTRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c26-22-6-1-4-21(16-22)19-11-9-18(10-12-19)17-28-24(30)8-2-7-23-14-13-20-5-3-15-27-25(20)29-23/h1,3-6,9-16,24,28,30H,2,7-8,17H2.
What are the key properties of 1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol?
1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol has a molecular weight of 417.94 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorophenyl)phenyl]methylamino]-4-(1,8-naphthyridin-2-yl)butan-1-ol is sourced from PubChem (CID 170211939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).